N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide

C17H24N2O4S — CID 108946063

IUPACN-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
SMILESCCN(C(=O)CC(=O)N(C)Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-3-19(15-9-10-24(22,23)13-15)17(21)11-16(20)18(2)12-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3
InChIKeyHJBCBWZQCRVDOK-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.07
Rot. Bonds6

About N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide

N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide (PubChem CID 108946063) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide.

Molecular Properties

Compound NameN-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
PubChem CID108946063
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
SMILESCCN(C(=O)CC(=O)N(C)Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-3-19(15-9-10-24(22,23)13-15)17(21)11-16(20)18(2)12-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3
InChIKeyHJBCBWZQCRVDOK-UHFFFAOYSA-N
XLogP1.07
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-benzyl-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-methylacetamide
CID 113152361
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
CID 60546311
2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 42921575
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenylsulfanylpropanamide
CID 94814769
2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 96520981
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109156279
5-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
CID 109189241

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide?
The IUPAC name of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide (CID 108946063) is N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide.
What is the SMILES notation for N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide?
The canonical SMILES for N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide is CCN(C(=O)CC(=O)N(C)Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide?
The InChIKey is HJBCBWZQCRVDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-3-19(15-9-10-24(22,23)13-15)17(21)11-16(20)18(2)12-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3.
What are the key properties of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide?
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide has a molecular weight of 352.46 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide is sourced from PubChem (CID 108946063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).